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45 std::vector<int>
const & permutationHML,
void get_dipole_moment_fullmat(int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:91
void get_dipole_moment(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:74
Wrapper routines for different parts of the integral code, including conversion of matrices from/to t...
int noOfBasisFuncs
Definition: basisinfo.h:120
Functionality for computing the dipole moment of a molecule for a given density matrix.
int compute_operator_matrix_sparse_symm(const BasisInfoStruct &basisInfo, int pow_x, int pow_y, int pow_z, symmMatrix &A_symm, std::vector< int > const &permutationHML)
Definition: integral_matrix_wrappers.cc:522
double ergo_real
Definition: realtype.h:69
MatrixSymmetric< real, matri > symmMatrix
Definition: test_LanczosSeveralLargestEig.cc:69
Definition: basisinfo.h:112
int getNoOfAtoms() const
Definition: molecule.h:114
mat::SizesAndBlocks prepareMatrixSizesAndBlocks(int n_basis_functions, int sparse_block_size, int factor1, int factor2, int factor3)
Definition: matrix_utilities.cc:47
void get_dipole_moment_fullmat(int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:91
static ergo_real compute_dipole_moment_onecoord(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int coordIdx)
Definition: dipole_moment.cc:44
Utilities related to the hierarchical matrix library (HML), including functions for setting up permut...
const Atom & getAtom(int i) const
Definition: molecule.h:113
#define LOG_CAT_INFO
Definition: output.h:49
Header file with typedefs for matrix and vector types. The levels of hierarchic matrices are defined ...
Code for setting up basis functions starting from shells.
void get_dipole_moment(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
Definition: dipole_moment.cc:74
ergo_real charge
Definition: molecule.h:52
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Describes dimensions of matrix and its blocks on all levels.
Definition: SizesAndBlocks.h:45
ergo_real coords[3]
Definition: molecule.h:53
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
Functionality for writing output messages to a text file.